@MOLECULE 72941786 56 59 1 SMALL USER_CHARGES @ATOM 1 P1 -5.2581 6.2381 2.1091 P 1 noname 0.0151 2 O1 -7.0109 8.7256 -0.6162 O.2 1 noname -0.2953 3 O2 -4.6828 5.3366 3.2172 O.3 1 noname -0.1942 4 O3 -5.0647 7.7157 2.4974 O.3 1 noname -0.1942 5 O4 -6.6626 5.9640 1.9482 O.2 1 noname -0.2302 6 O5 -4.6875 7.2401 -2.7835 O.3 1 noname -0.2136 7 O6 -3.4401 5.7049 -1.7067 O.2 1 noname -0.2491 8 O7 -14.4069 0.9462 9.6486 O.2 1 noname -0.2975 9 N1 -10.8164 4.4803 1.1727 N.3 1 noname -0.0076 10 N2 -12.3092 6.1381 1.4917 N.2 1 noname -0.2273 11 N3 -12.6418 2.4688 4.1200 N.3 1 noname -0.0134 12 N4 -6.4193 6.5621 -0.5683 N.3 1 noname -0.0682 13 N5 -13.8121 4.3382 4.3971 N.2 1 noname -0.2284 14 N6 -13.1004 -0.4013 8.4195 N.3 1 noname -0.0881 15 C1 -10.2426 5.6307 0.8211 C.2 1 noname -0.0418 16 C2 -12.0484 4.8193 1.5977 C.2 1 noname -0.0283 17 C3 -12.9975 3.8128 2.0716 C.3 1 noname 0.0887 18 C4 -11.1780 6.6722 1.0178 C.2 1 noname 0.0153 19 C5 -13.1155 3.5805 3.5252 C.2 1 noname -0.0318 20 C6 -8.9235 5.8649 0.3474 C.2 1 noname 0.0023 21 C7 -8.5927 7.2281 0.0822 C.2 1 noname -0.0003 22 C8 -5.0440 6.8305 -0.4107 C.3 1 noname 0.1132 23 C9 -10.8641 8.0320 0.7511 C.2 1 noname 0.0008 24 C10 -4.4725 5.9349 0.6902 C.3 1 noname 0.0802 25 C11 -10.2550 3.1882 1.1125 C.3 1 noname -0.0525 26 C12 -13.0637 2.4923 5.3904 C.2 1 noname -0.0446 27 C13 -9.5397 8.2866 0.2785 C.2 1 noname -0.0069 28 C14 -13.7964 3.6856 5.5703 C.2 1 noname 0.0139 29 C15 -7.3183 7.5375 -0.3786 C.2 1 noname 0.0160 30 C16 -13.0009 1.4857 6.3934 C.2 1 noname 0.0007 31 C17 -14.4815 3.9705 6.7825 C.2 1 noname 0.0004 32 C18 -4.3489 6.5622 -1.6662 C.2 1 noname 0.1444 33 C19 -13.7417 1.7227 7.6024 C.2 1 noname -0.0008 34 C20 -14.4599 2.9555 7.8001 C.2 1 noname -0.0076 35 C21 -13.7654 0.7489 8.5940 C.2 1 noname 0.0094 36 H1 -13.9836 4.0189 1.6554 H 1 noname 0.0426 37 H2 -12.5601 2.8810 1.7132 H 1 noname 0.0426 38 H3 -8.2555 5.1072 0.2059 H 1 noname 0.0651 39 H4 -4.9071 7.8764 -0.1359 H 1 noname 0.0587 40 H5 -11.5427 8.7809 0.8887 H 1 noname 0.0646 41 H6 -4.6094 4.8890 0.4154 H 1 noname 0.0440 42 H7 -3.4094 6.1424 0.8120 H 1 noname 0.0440 43 H8 -9.9872 2.9561 0.0817 H 1 noname 0.0436 44 H9 -10.9814 2.4594 1.4721 H 1 noname 0.0436 45 H10 -9.3626 3.1504 1.7372 H 1 noname 0.0436 46 H11 -12.0976 1.7809 3.7060 H 1 noname 0.1540 47 H12 -9.2609 9.2465 0.0754 H 1 noname 0.0631 48 H13 -6.7145 5.6714 -0.8139 H 1 noname 0.1322 49 H14 -12.4549 0.6343 6.2608 H 1 noname 0.0651 50 H15 -14.9671 4.8563 6.9242 H 1 noname 0.0646 51 H16 -14.9606 3.1106 8.6751 H 1 noname 0.0631 52 H17 -5.1494 5.5166 4.0600 H 1 noname 0.2259 53 H18 -5.5313 7.8958 3.3402 H 1 noname 0.2259 54 H19 -4.5860 6.8183 -3.6623 H 1 noname 0.2213 55 H20 -12.6026 -0.5544 7.6012 H 1 noname 0.1274 56 H21 -13.1169 -1.0809 9.1115 H 1 noname 0.1274 @BOND 1 1 3 1 2 1 4 1 3 1 5 2 4 1 24 1 5 2 29 2 6 3 52 1 7 4 53 1 8 6 32 1 9 6 54 1 10 7 32 2 11 8 35 2 12 9 15 1 13 9 16 1 14 9 25 1 15 10 16 2 16 10 18 1 17 11 19 1 18 11 26 1 19 11 46 1 20 22 12 1 21 12 29 1 22 12 48 1 23 13 19 2 24 13 28 1 25 14 35 1 26 14 55 1 27 14 56 1 28 15 18 2 29 15 20 1 30 16 17 1 31 17 19 1 32 17 36 1 33 17 37 1 34 18 23 1 35 20 21 2 36 20 38 1 37 21 27 1 38 21 29 1 39 22 24 1 40 22 32 1 41 22 39 1 42 23 27 2 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 25 45 1 49 26 28 2 50 26 30 1 51 27 47 1 52 28 31 1 53 30 33 2 54 30 49 1 55 31 34 2 56 31 50 1 57 33 34 1 58 33 35 1 59 34 51 1 @SUBSTRUCTURE 1 noname 1